8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine

C38H37FN2O2 — CID 11296083

IUPAC8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine
SMILESCN1c2cc(F)ccc2-c2ccc3cc(OCc4ccccc4)ccc3c2C1c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C38H37FN2O2/c1-40-36-25-30(39)13-18-34(36)35-17-12-29-24-32(43-26-27-8-4-2-5-9-27)16-19-33(29)37(35)38(40)28-10-14-31(15-11-28)42-23-22-41-20-6-3-7-21-41/h2,4-5,8-19,24-25,38H,3,6-7,20-23,26H2,1H3
InChIKeyIEBATLWNBOXYDU-UHFFFAOYSA-N
MW572.72 g/mol
LogP8.63
Rot. Bonds8

About 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine

8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine (PubChem CID 11296083) has the molecular formula C38H37FN2O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine.

Molecular Properties

Compound Name8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine
PubChem CID11296083
Molecular FormulaC38H37FN2O2
Molecular Weight572.72 g/mol
Exact Mass572.28
IUPAC Name8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine
SMILESCN1c2cc(F)ccc2-c2ccc3cc(OCc4ccccc4)ccc3c2C1c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C38H37FN2O2/c1-40-36-25-30(39)13-18-34(36)35-17-12-29-24-32(43-26-27-8-4-2-5-9-27)16-19-33(29)37(35)38(40)28-10-14-31(15-11-28)42-23-22-41-20-6-3-7-21-41/h2,4-5,8-19,24-25,38H,3,6-7,20-23,26H2,1H3
InChIKeyIEBATLWNBOXYDU-UHFFFAOYSA-N
XLogP8.63
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine?
The IUPAC name of 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine (CID 11296083) is 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine.
What is the SMILES notation for 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine?
The canonical SMILES for 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine is CN1c2cc(F)ccc2-c2ccc3cc(OCc4ccccc4)ccc3c2C1c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine?
The InChIKey is IEBATLWNBOXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN2O2/c1-40-36-25-30(39)13-18-34(36)35-17-12-29-24-32(43-26-27-8-4-2-5-9-27)16-19-33(29)37(35)38(40)28-10-14-31(15-11-28)42-23-22-41-20-6-3-7-21-41/h2,4-5,8-19,24-25,38H,3,6-7,20-23,26H2,1H3.
What are the key properties of 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine?
8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine has a molecular weight of 572.72 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methyl-2-phenylmethoxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-benzo[i]phenanthridine is sourced from PubChem (CID 11296083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).